GENERAL INFO

Title: 000031606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 3 O 5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -886.337658894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2750 -2.8806 0.3289 2.9123

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7821 -99.6535 -96.6763 -8.9872 2.4667 1.2622

JOB |

Energies

Energy Value Units
SCF Done: -886.337641976 Eh
Zero-point correction 0.160390 Eh
Thermal correction to Energy 0.175258 Eh
Thermal correction to Enthalpy 0.176202 Eh
Thermal correction to Gibbs Free Energy 0.116874 Eh
Sum of electronic and zero-point Energies -886.177252 Eh
Sum of electronic and thermal Energies -886.162384 Eh
Sum of electronic and thermal Enthalpies -886.161440 Eh
Sum of electronic and thermal Free Energies -886.220768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4343 -2.8797 -0.0043 2.9123

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7441 -100.3887 -96.3272 10.3804 0.1954 0.1249

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